2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole

C14H14ClNO2S2 — CID 166305504

IUPAC2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2csc(C3CC(Cl)C3)n2)cc1
InChIInChI=1S/C14H14ClNO2S2/c1-20(17,18)12-4-2-9(3-5-12)13-8-19-14(16-13)10-6-11(15)7-10/h2-5,8,10-11H,6-7H2,1H3
InChIKeyACSHGTKJPWUJOS-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.70
Rot. Bonds3

About 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole

2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole (PubChem CID 166305504) has the molecular formula C14H14ClNO2S2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
PubChem CID166305504
Molecular FormulaC14H14ClNO2S2
Molecular Weight327.86 g/mol
Exact Mass327.02
IUPAC Name2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole
SMILESCS(=O)(=O)c1ccc(-c2csc(C3CC(Cl)C3)n2)cc1
InChIInChI=1S/C14H14ClNO2S2/c1-20(17,18)12-4-2-9(3-5-12)13-8-19-14(16-13)10-6-11(15)7-10/h2-5,8,10-11H,6-7H2,1H3
InChIKeyACSHGTKJPWUJOS-UHFFFAOYSA-N
XLogP3.70
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3686493
1-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclopentan-1-amine
CID 61336316
1-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 62652676
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 9246518
N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 9246504
sodium 2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetate
CID 50987266
3-(4-pyridin-4-yl-1,3-thiazol-2-yl)cyclobutan-1-amine
CID 116965519
4-[2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]aniline
CID 115998354
4-tert-butyl-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 9246533
2-chloro-N-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
CID 9246487
2,4-bis[(2R)-2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]piperidin-1-yl]-1,5-diphenoxypentan-3-one
CID 174659580
4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 43173625

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole (CID 166305504) is 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole is CS(=O)(=O)c1ccc(-c2csc(C3CC(Cl)C3)n2)cc1.
What is the InChIKey of 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
The InChIKey is ACSHGTKJPWUJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S2/c1-20(17,18)12-4-2-9(3-5-12)13-8-19-14(16-13)10-6-11(15)7-10/h2-5,8,10-11H,6-7H2,1H3.
What are the key properties of 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole?
2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole has a molecular weight of 327.86 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorocyclobutyl)-4-(4-methylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 166305504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).